NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 7 H 4.8240 8.4444 117.8472 55.0006 30.1780 172.5753 8 L 3.7850 8.4599 123.6118 54.2992 42.4910 175.6253 9 D 4.3845 9.6545 125.4511 54.6215 43.4262 175.1851 10 P 4.2965 0.0000 0.0000 66.4525 31.4420 179.6981 11 K 4.0957 8.3449 122.3826 59.4439 31.5690 181.6625 12 V 3.8238 7.5841 117.8148 66.1194 31.5478 178.0879 13 R 3.9444 8.2099 118.0498 59.3114 29.9646 178.8659 14 E 3.9320 8.1407 118.1819 59.5204 29.5046 179.0939 15 E 3.9322 8.2450 119.0670 59.1659 29.5913 178.6402 16 A 3.9974 8.5097 121.3179 55.1824 18.3895 179.8694 17 R 3.8605 8.2260 116.6838 59.4140 30.0123 179.5164 18 R 3.9217 7.9213 117.7236 59.4370 30.0920 179.4334 19 R 3.9633 8.1913 117.8983 59.1507 29.9668 179.0130 20 L 4.1417 8.2833 118.8021 57.0404 41.6363 179.1851 21 L 3.9518 8.0874 120.9574 58.1586 42.0272 179.1772 22 S 4.1134 7.9370 115.0648 61.4146 62.7294 176.2889 23 A 4.0284 8.0076 123.5473 55.2174 18.1251 179.6034 24 K 3.9972 8.4412 118.3829 59.5893 32.0432 179.2148 25 G 3.6502 7.9401 105.0458 48.0515 0.0000 174.8164 26 H 4.3497 8.6865 121.0439 58.9460 29.9719 177.0429 27 L 3.9499 8.2878 122.6011 58.3564 41.9042 178.9016 28 E 4.1598 8.4657 118.4933 59.0900 29.0823 179.5577 29 G 3.6475 7.8007 105.4720 47.7905 0.0000 175.6269 30 I 3.9401 7.5845 120.8610 63.9856 37.4809 177.9583 31 L 4.1955 7.7977 119.8997 57.5550 41.2456 180.3082 32 R 4.1594 7.6927 116.8176 56.6174 30.3287 177.3063 *34 L 4.3599 7.9860 119.0014 54.4866 43.5834 178.4854 35 E 4.2834 8.1535 114.7057 57.0071 29.2330 175.7147 36 D 4.8702 7.4836 119.3384 52.2037 42.6484 176.0863 37 E 4.0349 8.9335 126.0444 58.8687 29.7335 177.4796 38 K 4.3419 8.2081 118.2500 54.7793 33.1278 176.2015 39 V 4.3224 7.8680 122.6450 60.7500 34.5609 175.6690 40 Y 4.3995 8.2241 124.5124 56.1732 36.9408 175.9297 41 C 3.8661 8.4234 122.8074 63.0596 28.5460 175.9664 42 V 3.5959 7.8639 118.8399 66.0412 31.1315 177.3970 43 D 4.3382 8.1308 117.4224 57.2137 41.1405 178.1653 44 V 3.6553 8.0968 118.9694 65.9803 31.5429 178.0313 45 L 4.0012 8.2704 119.0309 57.7501 41.4698 179.6946 46 K 4.0310 8.2329 118.4641 59.4587 31.8875 179.4906 47 Q 4.0325 8.5728 118.7902 58.8929 28.5750 178.7115 48 L 3.9409 8.0588 120.0274 57.9415 41.7269 179.8849 49 K 4.2608 8.4359 119.3207 58.6441 31.8760 179.4260 50 A 3.9865 7.9709 121.3261 55.1541 18.3613 179.8624 51 V 3.4928 7.9802 117.1477 66.1584 31.1242 178.0615 52 E 4.0924 8.6399 118.9302 59.3247 29.2691 179.6385 53 G 3.6292 8.1963 105.6448 47.6890 0.0000 175.7009 54 A 4.0612 8.0689 123.2479 54.8008 18.2803 179.7913 55 L 3.9374 7.9938 117.5810 58.0144 41.6529 179.2952 56 D 4.3603 8.2037 118.8264 57.6578 40.5621 179.2441 57 R 3.9613 7.8836 117.2390 59.0654 30.0529 179.0949 58 V 3.8412 7.4199 117.4897 65.9118 31.8075 178.0134 59 G 3.8183 8.3394 105.7590 47.6025 0.0000 175.4016 60 E 4.0829 8.3356 118.0011 57.0557 29.3103 178.3675 *62 V 3.9592 7.6901 118.9250 62.4773 33.5779 177.1676 63 L 3.9452 8.3197 121.2694 58.1579 41.9089 178.5746 64 R 3.8585 8.1655 118.5389 59.6713 30.0443 178.1039 65 A 3.9885 7.9916 119.6558 55.4614 18.1988 178.7280 66 H 4.0841 8.0750 115.4982 59.4781 30.3081 177.2342 67 L 4.1440 8.3290 121.0092 57.8591 41.3419 179.3669 68 K 3.8867 8.3288 117.4285 59.6575 31.9844 178.5217 69 D 4.3841 7.7285 116.9478 56.5348 41.4019 176.1942 70 H 4.5375 7.2978 116.9828 55.4319 30.7320 175.8967 *79 D 4.4452 8.0567 117.5932 52.7451 40.6115 174.5395 80 V 3.5779 7.6964 125.8283 66.2856 31.9189 176.1534 81 E 3.8597 8.2517 117.9637 59.7897 29.3638 178.5176 82 E 3.9314 8.1026 118.1942 59.2497 29.8000 178.4677 83 I 3.6354 8.0583 120.2076 64.6211 37.0065 178.4837 84 V 3.6564 7.9429 120.2696 66.5822 31.4128 178.1069 85 E 4.2075 8.1754 119.5062 61.8441 29.7598 181.3860 86 E 4.3880 8.2041 119.5183 60.7163 29.7175 181.2017 87 L 4.2808 7.6645 118.5040 55.9761 41.8182 178.0120 *89 E 4.0624 8.1603 119.6479 55.8048 31.4086 177.7826 90 A 4.0347 8.2100 120.6694 55.2502 18.5064 178.9061 91 L 3.9808 8.5168 114.9807 55.6856 41.9470 177.6909 92 K 4.2548 7.4211 120.9687 56.8790 32.6040 175.1577 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 7 H 8.44 4.82 0.00 3.16 3.28 0.00 5.70 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 L 8.46 3.79 0.00 1.68 1.60 0.94 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 9 D 9.65 4.38 0.00 2.78 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 P 0.00 4.30 0.00 2.20 2.10 0.00 3.65 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.17 0.00 11 K 8.34 4.10 0.00 1.79 1.82 0.00 1.81 0.00 0.00 1.57 0.00 0.00 2.84 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.31 7.81 12 V 7.58 3.82 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 0.99 0.00 0.00 13 R 8.21 3.94 0.00 2.06 1.97 0.00 3.18 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.86 0.00 14 E 8.14 3.93 0.00 2.20 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.60 0.00 15 E 8.24 3.93 0.00 2.17 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.37 0.00 16 A 8.51 4.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 R 8.23 3.86 0.00 2.02 1.99 0.00 3.13 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.90 0.00 18 R 7.92 3.92 0.00 2.02 1.98 0.00 3.12 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.95 0.00 19 R 8.19 3.96 0.00 1.86 1.98 0.00 3.25 0.00 0.00 3.17 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.94 0.00 20 L 8.28 4.14 0.00 1.73 1.71 0.92 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 21 L 8.09 3.95 0.00 1.91 1.82 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 22 S 7.94 4.11 0.00 4.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 A 8.01 4.03 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 K 8.44 4.00 0.00 1.83 2.07 0.00 1.65 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.46 7.81 25 G 7.94 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 H 8.69 4.35 0.00 3.29 3.46 0.00 5.62 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 L 8.29 3.95 0.00 1.94 1.82 0.90 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 28 E 8.47 4.16 0.00 2.23 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.57 0.00 29 G 7.80 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 I 7.58 3.94 2.01 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.78 0.92 0.00 0.00 31 L 7.80 4.20 0.00 1.87 1.72 0.93 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 32 R 7.69 4.16 0.00 1.95 2.03 0.00 3.30 0.00 0.00 3.23 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 *34 L 7.99 4.36 0.00 1.91 1.74 0.92 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 35 E 8.15 4.28 0.00 2.11 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.58 0.00 36 D 7.48 4.87 0.00 2.61 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 E 8.93 4.03 0.00 1.97 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.33 0.00 38 K 8.21 4.34 0.00 1.65 1.57 0.00 1.58 0.00 0.00 1.57 0.00 0.00 2.90 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.37 1.45 7.81 39 V 7.87 4.32 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.94 0.00 0.00 40 Y 8.22 4.40 0.00 3.06 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 C 8.42 3.87 0.00 2.98 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 V 7.86 3.60 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.96 0.00 0.00 43 D 8.13 4.34 0.00 2.84 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 V 8.10 3.66 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 1.01 0.00 0.00 45 L 8.27 4.00 0.00 1.89 1.71 0.93 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 46 K 8.23 4.03 0.00 1.99 1.86 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.67 7.81 47 Q 8.57 4.03 0.00 2.17 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.79 0.00 0.00 0.00 0.00 0.00 2.69 2.59 0.00 48 L 8.06 3.94 0.00 1.86 1.71 0.92 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 49 K 8.44 4.26 0.00 1.92 1.86 0.00 1.69 0.00 0.00 2.02 0.00 0.00 3.00 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.65 1.46 7.81 50 A 7.97 3.99 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 V 7.98 3.49 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.65 0.00 0.00 52 E 8.64 4.09 0.00 2.18 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.59 0.00 53 G 8.20 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 A 8.07 4.06 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 L 7.99 3.94 0.00 1.88 1.72 0.91 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 56 D 8.20 4.36 0.00 2.97 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 R 7.88 3.96 0.00 1.95 2.00 0.00 3.17 0.00 0.00 3.15 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.85 0.00 58 V 7.42 3.84 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.95 0.00 0.00 59 G 8.34 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 E 8.34 4.08 0.00 2.17 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.32 0.00 *62 V 7.69 3.96 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.96 0.00 0.00 63 L 8.32 3.95 0.00 1.84 1.87 0.96 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 64 R 8.17 3.86 0.00 2.04 1.94 0.00 3.16 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 65 A 7.99 3.99 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 H 8.08 4.08 0.00 3.25 3.64 0.00 5.95 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 L 8.33 4.14 0.00 1.86 1.71 0.94 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 68 K 8.33 3.89 0.00 1.79 1.89 0.00 1.70 0.00 0.00 1.63 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.68 7.81 69 D 7.73 4.38 0.00 2.72 2.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 H 7.30 4.54 0.00 3.19 3.17 0.00 5.74 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *79 D 8.06 4.45 0.00 2.63 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 V 7.70 3.58 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.92 0.00 0.00 81 E 8.25 3.86 0.00 2.10 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.46 0.00 82 E 8.10 3.93 0.00 2.07 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.40 0.00 83 I 8.06 3.64 1.95 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.72 0.69 0.00 0.00 84 V 7.94 3.66 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.94 0.00 0.00 85 E 8.18 4.21 0.00 2.12 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.21 0.00 86 E 8.20 4.39 0.00 1.98 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.19 0.00 87 L 7.66 4.28 0.00 1.81 1.84 0.94 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 *89 E 8.16 4.06 0.00 2.27 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.32 0.00 90 A 8.21 4.03 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 L 8.52 3.98 0.00 1.61 1.75 0.93 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 92 K 7.42 4.25 0.00 1.95 1.79 0.00 1.73 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.53 1.60 7.81 * Residues marked with a * may have inaccurate shift predictions.